Information card for entry 4025567

Structure parameters

• Chemical name: Dimethyl (3RS,13bSR)-3-(2-bromophenyl)-3,13b-dihydrodibenzo[b,f]pyrrolo [1,2-d][1,4]oxazepine-1,2-dicarboxylate (11b)
• Formula: C26 H20 Br N O5
• Calculated formula: C26 H20 Br N O5
• SMILES: Brc1c([C@H]2N3c4c(Oc5c([C@H]3C(=C2C(=O)OC)C(=O)OC)cccc5)cccc4)cccc1.Brc1c([C@@H]2N3c4c(Oc5c([C@@H]3C(=C2C(=O)OC)C(=O)OC)cccc5)cccc4)cccc1
• Title of publication: Stereoselective Cycloaddition of Dibenzoxazepinium Ylides to Acetylenes and Fullerene C60. Conformational Behavior of 3-Aryldibenzo[b,f]pyrrolo[1,2-d][1,4]oxazepine Systems
• Authors of publication: Alexander F. Khlebnikov; Mikhail S. Novikov; Petr P. Petrovskii; Alexander S. Konev; Dmitrii S. Yufit; Stanislav I. Selivanov; Holm Frauendorf
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5211 - 5215
• a: 9.1111 ± 0.0002 Å
• b: 10.071 ± 0.0002 Å
• c: 13.8379 ± 0.0003 Å
• α: 87.634 ± 0.01°
• β: 70.984 ± 0.01°
• γ: 68.372 ± 0.01°
• Cell volume: 1111.43 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No